Gaussian Cube import and export options

    Gaussian Cube import options

    Import options can be specified by writing "{ options }" after the file name.

    f... Bond length cut-off. Two atoms can be connected if they are closer than the sum of their covalent radii times the cut-off value. Default: "{f1.12}"
    Z# Set maximum number of connections for element Z. Example : "{f1.4,C4,H1}". This setting increases the cut-off value, but does not let Carbons to have more than 4 connections, and Hydrogens to have more than 1 connection.
    b Try to guess bond types, atom charges and implicit hydrogens from atom distances and valence rules. Warning: This is an experimental feature. Since Gaussian Cube files do not contain bond information, these "guesses" can be different from the actual bond orders, especially in case of radicals, missing Hydrogen atoms, complexes.The user should check the calculated bonds after import.
    M Read only molecule, skip volumetric data. Warning: This data is not processed by Marvin but only written upon export. MarvinSpace uses the volumetric data.

    See also